3-(3-chloro-2-hydroxypropoxy)carbonyl-6-[1-(3-chloro-2-hydroxypropoxy)-1-oxopropan-2-yl]-4-phenyl-2-(2-phenylpropyl)heptanedioic acid

C32H40Cl2O10 — CID 58611482

IUPAC3-(3-chloro-2-hydroxypropoxy)carbonyl-6-[1-(3-chloro-2-hydroxypropoxy)-1-oxopropan-2-yl]-4-phenyl-2-(2-phenylpropyl)heptanedioic acid
SMILESCC(CC(C(=O)O)C(C(=O)OCC(O)CCl)C(CC(C(=O)O)C(C)C(=O)OCC(O)CCl)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H40Cl2O10/c1-19(21-9-5-3-6-10-21)13-27(30(39)40)28(32(42)44-18-24(36)16-34)26(22-11-7-4-8-12-22)14-25(29(37)38)20(2)31(41)43-17-23(35)15-33/h3-12,19-20,23-28,35-36H,13-18H2,1-2H3,(H,37,38)(H,39,40)
InChIKeyHWUNCFWAFTUYFE-UHFFFAOYSA-N
MW655.57 g/mol
LogP4.29
Rot. Bonds19

About 3-(3-chloro-2-hydroxypropoxy)carbonyl-6-[1-(3-chloro-2-hydroxypropoxy)-1-oxopropan-2-yl]-4-phenyl-2-(2-phenylpropyl)heptanedioic acid

3-(3-chloro-2-hydroxypropoxy)carbonyl-6-[1-(3-chloro-2-hydroxypropoxy)-1-oxopropan-2-yl]-4-phenyl-2-(2-phenylpropyl)heptanedioic acid (PubChem CID 58611482) has the molecular formula C32H40Cl2O10 and a molecular weight of 655.57 g/mol. Its IUPAC name is 3-(3-chloro-2-hydroxypropoxy)carbonyl-6-[1-(3-chloro-2-hydroxypropoxy)-1-oxopropan-2-yl]-4-phenyl-2-(2-phenylpropyl)heptanedioic acid.

Molecular Properties

Compound Name3-(3-chloro-2-hydroxypropoxy)carbonyl-6-[1-(3-chloro-2-hydroxypropoxy)-1-oxopropan-2-yl]-4-phenyl-2-(2-phenylpropyl)heptanedioic acid
PubChem CID58611482
Molecular FormulaC32H40Cl2O10
Molecular Weight655.57 g/mol
Exact Mass654.20
IUPAC Name3-(3-chloro-2-hydroxypropoxy)carbonyl-6-[1-(3-chloro-2-hydroxypropoxy)-1-oxopropan-2-yl]-4-phenyl-2-(2-phenylpropyl)heptanedioic acid
SMILESCC(CC(C(=O)O)C(C(=O)OCC(O)CCl)C(CC(C(=O)O)C(C)C(=O)OCC(O)CCl)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H40Cl2O10/c1-19(21-9-5-3-6-10-21)13-27(30(39)40)28(32(42)44-18-24(36)16-34)26(22-11-7-4-8-12-22)14-25(29(37)38)20(2)31(41)43-17-23(35)15-33/h3-12,19-20,23-28,35-36H,13-18H2,1-2H3,(H,37,38)(H,39,40)
InChIKeyHWUNCFWAFTUYFE-UHFFFAOYSA-N
XLogP4.29
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.57
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

sodium 3-carboxy-2-methyl-5-phenylhexanoate
CID 101273649
4-phenyl-2-propan-2-ylpentanoic acid
CID 67132291
methyl 3-hydroxy-2-methyl-5-phenylhexanoate
CID 62394189
2-phenylpropyl 2-methylpropanoate
CID 576240
ethyl 3-hydroxy-5-phenyl-2-propan-2-ylhexanoate
CID 62399205
2-amino-4-phenylpentanoic acid;hydrochloride
CID 70445326
barium(2+);hydride;2-(2-phenylpropyl)propanedioic acid
CID 174968808
3-methyl-5-phenylhexan-2-one
CID 22898138
[(2R)-2-phenylpropyl] benzoate
CID 101021839
2-ethyl-3-(1-phenylpropyl)butanedioic acid
CID 20603732
1-methyl-6-phenylheptane-1,2,3-tricarboxylic acid
CID 140940953
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-hydroxypropoxy)carbonyl-6-[1-(3-chloro-2-hydroxypropoxy)-1-oxopropan-2-yl]-4-phenyl-2-(2-phenylpropyl)heptanedioic acid?
The IUPAC name of 3-(3-chloro-2-hydroxypropoxy)carbonyl-6-[1-(3-chloro-2-hydroxypropoxy)-1-oxopropan-2-yl]-4-phenyl-2-(2-phenylpropyl)heptanedioic acid (CID 58611482) is 3-(3-chloro-2-hydroxypropoxy)carbonyl-6-[1-(3-chloro-2-hydroxypropoxy)-1-oxopropan-2-yl]-4-phenyl-2-(2-phenylpropyl)heptanedioic acid.
What is the SMILES notation for 3-(3-chloro-2-hydroxypropoxy)carbonyl-6-[1-(3-chloro-2-hydroxypropoxy)-1-oxopropan-2-yl]-4-phenyl-2-(2-phenylpropyl)heptanedioic acid?
The canonical SMILES for 3-(3-chloro-2-hydroxypropoxy)carbonyl-6-[1-(3-chloro-2-hydroxypropoxy)-1-oxopropan-2-yl]-4-phenyl-2-(2-phenylpropyl)heptanedioic acid is CC(CC(C(=O)O)C(C(=O)OCC(O)CCl)C(CC(C(=O)O)C(C)C(=O)OCC(O)CCl)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(3-chloro-2-hydroxypropoxy)carbonyl-6-[1-(3-chloro-2-hydroxypropoxy)-1-oxopropan-2-yl]-4-phenyl-2-(2-phenylpropyl)heptanedioic acid?
The InChIKey is HWUNCFWAFTUYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40Cl2O10/c1-19(21-9-5-3-6-10-21)13-27(30(39)40)28(32(42)44-18-24(36)16-34)26(22-11-7-4-8-12-22)14-25(29(37)38)20(2)31(41)43-17-23(35)15-33/h3-12,19-20,23-28,35-36H,13-18H2,1-2H3,(H,37,38)(H,39,40).
What are the key properties of 3-(3-chloro-2-hydroxypropoxy)carbonyl-6-[1-(3-chloro-2-hydroxypropoxy)-1-oxopropan-2-yl]-4-phenyl-2-(2-phenylpropyl)heptanedioic acid?
3-(3-chloro-2-hydroxypropoxy)carbonyl-6-[1-(3-chloro-2-hydroxypropoxy)-1-oxopropan-2-yl]-4-phenyl-2-(2-phenylpropyl)heptanedioic acid has a molecular weight of 655.57 g/mol, XLogP of 4.29, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-hydroxypropoxy)carbonyl-6-[1-(3-chloro-2-hydroxypropoxy)-1-oxopropan-2-yl]-4-phenyl-2-(2-phenylpropyl)heptanedioic acid is sourced from PubChem (CID 58611482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).